1-[3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]azepan-2-one

C18H23ClN2O2 — CID 91777909

IUPAC1-[3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]azepan-2-one
SMILESO=C1CCCCCN1CCC(=O)N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C18H23ClN2O2/c19-16-6-4-5-14-13-21(11-8-15(14)16)18(23)9-12-20-10-3-1-2-7-17(20)22/h4-6H,1-3,7-13H2
InChIKeyWBTHKRHMZKQYAZ-UHFFFAOYSA-N
MW334.85 g/mol
LogP3.02
Rot. Bonds3

About 1-[3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]azepan-2-one

1-[3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]azepan-2-one (PubChem CID 91777909) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is 1-[3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]azepan-2-one.

Molecular Properties

Compound Name1-[3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]azepan-2-one
PubChem CID91777909
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Name1-[3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]azepan-2-one
SMILESO=C1CCCCCN1CCC(=O)N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C18H23ClN2O2/c19-16-6-4-5-14-13-21(11-8-15(14)16)18(23)9-12-20-10-3-1-2-7-17(20)22/h4-6H,1-3,7-13H2
InChIKeyWBTHKRHMZKQYAZ-UHFFFAOYSA-N
XLogP3.02
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]azepan-2-one?
The IUPAC name of 1-[3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]azepan-2-one (CID 91777909) is 1-[3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]azepan-2-one.
What is the SMILES notation for 1-[3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]azepan-2-one?
The canonical SMILES for 1-[3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]azepan-2-one is O=C1CCCCCN1CCC(=O)N1CCc2c(Cl)cccc2C1.
What is the InChIKey of 1-[3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]azepan-2-one?
The InChIKey is WBTHKRHMZKQYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O2/c19-16-6-4-5-14-13-21(11-8-15(14)16)18(23)9-12-20-10-3-1-2-7-17(20)22/h4-6H,1-3,7-13H2.
What are the key properties of 1-[3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]azepan-2-one?
1-[3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]azepan-2-one has a molecular weight of 334.85 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]azepan-2-one is sourced from PubChem (CID 91777909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).